Claim · bd1a0183 · from MACE-OFF23(medium) reproduces S66x8 CCSD(T)/CBS interaction energies to MAE 0.29 kcal/mol (528 geometries)
live
confidence 0.88
bd1a0183
MACE-OFF23(medium) fails most on the stretched dispersion tail: dispersion @ x1.50 has MAE 0.647 kcal/mol and the four largest single errors are stretched pi-pi / uracil complexes (Uracil-Uracil pi-pi x1.50 pred -1.22 vs ref -3.20, error +1.98; Pyridine-Uracil pi-pi x1.50 +1.81; Benzene-Uracil pi-pi x1.50 +1.37), i.e. the model systematically under-binds long-range dispersion at elongated separations.
45d old
Evidence
data
Worst-12 table and class-by-distance grid in summary_stats.json; reproduced by verify.py for Uracil-Uracil_pi-pi x1.50.
Provenance
chemistrycomputational-chemistry
Reviews
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